(E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide

C46H65N3O11 — CID 118716552

About (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide

(E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide (PubChem CID 118716552) has the molecular formula C46H65N3O11 and a molecular weight of 836.04 g/mol. Its IUPAC name is (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide
• PubChem CID: 118716552
• Molecular Formula: C46H65N3O11
• Molecular Weight: 836.04 g/mol
• Exact Mass: 835.46
• IUPAC Name: (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)/C=C/CCc3cnc4ccccc4c3)C(=O)O[C@@]21C
• InChI: InChI=1S/C46H65N3O11/c1-12-34-46(8)36(37(43(55)60-46)48-35(50)20-16-13-17-30-22-31-18-14-15-19-32(31)47-24-30)27(4)38(51)25(2)23-45(7,56-11)41(28(5)39(52)29(6)42(54)58-34)59-44-40(53)33(49(9)10)21-26(3)57-44/h14-16,18-20,22,24-29,33-34,36-37,40-41,44,53H,12-13,17,21,23H2,1-11H3,(H,48,50)/b20-16+/t25-,26-,27-,28+,29-,33+,34-,36+,37?,40-,41-,44+,45-,46-/m1/s1
• InChIKey: JCKYVTFGIMVHAC-UBHOCODZSA-N
• XLogP: 4.76
• TPSA: 179.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.04
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide?

The IUPAC name of (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide (CID 118716552) is (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide.

What is the SMILES notation for (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide?

The canonical SMILES for (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)/C=C/CCc3cnc4ccccc4c3)C(=O)O[C@@]21C.

What is the InChIKey of (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide?

The InChIKey is JCKYVTFGIMVHAC-UBHOCODZSA-N. The full InChI is InChI=1S/C46H65N3O11/c1-12-34-46(8)36(37(43(55)60-46)48-35(50)20-16-13-17-30-22-31-18-14-15-19-32(31)47-24-30)27(4)38(51)25(2)23-45(7,56-11)41(28(5)39(52)29(6)42(54)58-34)59-44-40(53)33(49(9)10)21-26(3)57-44/h14-16,18-20,22,24-29,33-34,36-37,40-41,44,53H,12-13,17,21,23H2,1-11H3,(H,48,50)/b20-16+/t25-,26-,27-,28+,29-,33+,34-,36+,37?,40-,41-,44+,45-,46-/m1/s1.

What are the key properties of (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide?

(E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide has a molecular weight of 836.04 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]-5-quinolin-3-ylpent-2-enamide is sourced from PubChem (CID 118716552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).